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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Structural, Electronic, and Li Migration Properties of RE-Doped (RE = Ce, La) LiCoO2 for Li-ion Batteries: A First-Principles Investigation
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Structural, Electronic, and Li Migration Properties of RE-Doped (RE = Ce, La) LiCoO2 for Li-ion Batteries: A First-Principles Investigation

机译：锂离子电池用稀土掺杂（稀土= Ce，La）LiCoO2的结构，电子和锂迁移特性：第一性原理研究

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摘要

Rare earth elements, known for their large radius, high charge, and strong self-polarization ability, are expected to bring improvements in Li-ion batteries. However, some basic issues such as structural variation, the nature of the improved Li mobility, and electronic conductivity in rare earth-doped electrode compounds are still unrevealed. In the present work, the structural, electronic, and Li migration properties of Ce- and La-doped LiCoO2 cathode materials are systematically studied by using the first-principles calculations. The results show that after rare earth elements are doped, the cell volume expands with local structure distortion around the substitution site. Meanwhile, the doped systems remain insulating characteristics with decreased band gap. The migration barriers vary considerably depending on different paths due to the competition between the increase of Li slab distance and the variation of potential energy surface caused by the doping of rare earth elements. The minimum activation barriers for Li motion decease significantly from 0.669 to 0.382 eV and to 0.239 eV upon Ce and La doping, respectively. Furthermore, Li ion migrations along the entire supercell are also studied.
机译：稀土元素以其大半径，高电荷和强大的自极化能力而闻名，有望改善锂离子电池。然而，稀土掺杂的电极化合物中的一些基本问题，例如结构变异，改善的Li迁移率的性质以及电子传导性，仍然没有得到揭示。在当前的工作中，通过使用第一性原理计算系统地研究了Ce和La掺杂的LiCoO2正极材料的结构，电子和Li迁移性能。结果表明，掺杂稀土元素后，晶胞体积随着置换位点周围局部结构畸变而扩大。同时，掺杂的系统保持绝缘特性，带隙减小。由于锂平板距离的增加与稀土元素的掺杂引起的势能面的变化之间的竞争，迁移势垒根据不同的路径而变化很大。在Ce和La掺杂后，Li运动的最小激活势垒分别从0.669至0.382 eV和0.239 eV显着降低。此外，还研究了锂离子沿整个超级电池的迁移。

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